For a system like this you need to be using mpi. Depending upon how patient you are and the cores available to you somewhere in the range of 16-64 cores. You will never get anywhere otherwise.
On Wed, May 29, 2013 at 6:00 PM, Guo-ping Zhang <gpzh...@femto.indstate.edu> wrote: > Dear Peter and Wien2k users, > > (Many thanks for your help for my previous questions!) > > I was trying to do a supercell calculation (60 atoms) within 28x28x28 > (Angstrom^3), half of which is vacuum. Here are some of the questions that > I have. (To be sure, I have searched all the previous 110 emails on this > topic, but failed to notice any solutions to this, except a nice comment > on the formation energy by Dr. Stefaan Cottenier.) > > (1) Problems with the new WIEN2k. > > "x lapw0" complains the insufficient memory like this, > > forrtl: severe (41): insufficient virtual memory > > This does not happen in the old wien. So my question is whether I can > change some parameters in SRC_lapw0, so at least x lapw0 runs. > > (2) Problems with the old WIEN2k. > > Since the new version does not work, I tried to use the older version, > which worked well, but there is a problem with RKM. Due to the limit set > by NMATMAX (=10000), the RKM is now truncated to 3.24. To test the vacuum > thickness effect, I have to increase the thickness, but this further > reduces RKM to an even smaller value. Since I am mostly interested in > unoccupied states several eV above Ef, this casts > doubts on the wien results. (After I compared it with Gaussian results, > I found that APW calculation gives wrong symmetry splitting in those > unoccupied states, but LAPW is ok). > > I really appreciate it if you could give me some suggestions how to get > the results accurately for such a big system. > > If you need additional information, > > Many thanks in advance! > > Best regards, > Guoping > > > > > > > > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html